CID 41643

Butibufen

Structural Information

Molecular Formula
C14H20O2
SMILES
CCC(C1=CC=C(C=C1)CC(C)C)C(=O)O
InChI
InChI=1S/C14H20O2/c1-4-13(14(15)16)12-7-5-11(6-8-12)9-10(2)3/h5-8,10,13H,4,9H2,1-3H3,(H,15,16)
InChIKey
UULSXYSSHHRCQK-UHFFFAOYSA-N
Compound name
2-[4-(2-methylpropyl)phenyl]butanoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

13
References

5628
Patents

220.14633 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.153606 152.6
[M+Na]+ 243.135548 157.9
[M-H]- 219.139054 154.5
[M+NH4]+ 238.180153 170.3
[M+K]+ 259.109488 155.8
[M+H-H2O]+ 203.143590 146.7
[M+HCOO]- 265.144531 171.6
[M+CH3COO]- 279.160181 190.7
[M+Na-2H]- 241.120996 153.2
[M]+ 220.14578142 153.1
[M]- 220.14687858 153.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe